(1S,3R,4R,5R,6R,7S,8R,11R,12S,15S,16R,17E)-4,6-dihydroxy-5,12-bis(methoxymethyl)-15-[(1R)-2-methoxy-1-triethylsilyloxyethyl]-16,18-dimethyl-2,14-dioxatetracyclo[9.7.0.01,7.03,8]octadeca-9,17-dien-13-one

C31H52O9Si — CID 140745511

IUPAC(1S,3R,4R,5R,6R,7S,8R,11R,12S,15S,16R,17E)-4,6-dihydroxy-5,12-bis(methoxymethyl)-15-[(1R)-2-methoxy-1-triethylsilyloxyethyl]-16,18-dimethyl-2,14-dioxatetracyclo[9.7.0.01,7.03,8]octadeca-9,17-dien-13-one
SMILESCC[Si](CC)(CC)O[C@H](COC)[C@H]1OC(=O)[C@H](COC)[C@H]2C=C[C@H]3[C@H]4O[C@]2(/C(C)=C/[C@H]1C)[C@@H]3[C@H](O)[C@@H](COC)[C@H]4O
InChIInChI=1S/C31H52O9Si/c1-9-41(10-2,11-3)40-24(17-37-8)28-18(4)14-19(5)31-23(21(15-35-6)30(34)38-28)13-12-20-25(31)26(32)22(16-36-7)27(33)29(20)39-31/h12-14,18,20-29,32-33H,9-11,15-17H2,1-8H3/b19-14+/t18-,20-,21-,22-,23-,24-,25+,26-,27-,28+,29-,31+/m1/s1
InChIKeyCRLXUFILRXFADZ-SHTUWPBASA-N
MW596.83 g/mol
LogP3.35
Rot. Bonds12

About (1S,3R,4R,5R,6R,7S,8R,11R,12S,15S,16R,17E)-4,6-dihydroxy-5,12-bis(methoxymethyl)-15-[(1R)-2-methoxy-1-triethylsilyloxyethyl]-16,18-dimethyl-2,14-dioxatetracyclo[9.7.0.01,7.03,8]octadeca-9,17-dien-13-one

(1S,3R,4R,5R,6R,7S,8R,11R,12S,15S,16R,17E)-4,6-dihydroxy-5,12-bis(methoxymethyl)-15-[(1R)-2-methoxy-1-triethylsilyloxyethyl]-16,18-dimethyl-2,14-dioxatetracyclo[9.7.0.01,7.03,8]octadeca-9,17-dien-13-one (PubChem CID 140745511) has the molecular formula C31H52O9Si and a molecular weight of 596.83 g/mol. Its IUPAC name is (1S,3R,4R,5R,6R,7S,8R,11R,12S,15S,16R,17E)-4,6-dihydroxy-5,12-bis(methoxymethyl)-15-[(1R)-2-methoxy-1-triethylsilyloxyethyl]-16,18-dimethyl-2,14-dioxatetracyclo[9.7.0.01,7.03,8]octadeca-9,17-dien-13-one.

Molecular Properties

Compound Name(1S,3R,4R,5R,6R,7S,8R,11R,12S,15S,16R,17E)-4,6-dihydroxy-5,12-bis(methoxymethyl)-15-[(1R)-2-methoxy-1-triethylsilyloxyethyl]-16,18-dimethyl-2,14-dioxatetracyclo[9.7.0.01,7.03,8]octadeca-9,17-dien-13-one
PubChem CID140745511
Molecular FormulaC31H52O9Si
Molecular Weight596.83 g/mol
Exact Mass596.34
IUPAC Name(1S,3R,4R,5R,6R,7S,8R,11R,12S,15S,16R,17E)-4,6-dihydroxy-5,12-bis(methoxymethyl)-15-[(1R)-2-methoxy-1-triethylsilyloxyethyl]-16,18-dimethyl-2,14-dioxatetracyclo[9.7.0.01,7.03,8]octadeca-9,17-dien-13-one
SMILESCC[Si](CC)(CC)O[C@H](COC)[C@H]1OC(=O)[C@H](COC)[C@H]2C=C[C@H]3[C@H]4O[C@]2(/C(C)=C/[C@H]1C)[C@@H]3[C@H](O)[C@@H](COC)[C@H]4O
InChIInChI=1S/C31H52O9Si/c1-9-41(10-2,11-3)40-24(17-37-8)28-18(4)14-19(5)31-23(21(15-35-6)30(34)38-28)13-12-20-25(31)26(32)22(16-36-7)27(33)29(20)39-31/h12-14,18,20-29,32-33H,9-11,15-17H2,1-8H3/b19-14+/t18-,20-,21-,22-,23-,24-,25+,26-,27-,28+,29-,31+/m1/s1
InChIKeyCRLXUFILRXFADZ-SHTUWPBASA-N
XLogP3.35
TPSA112.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.83
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,3R,4R,5R,6R,7S,8R,11R,12S,15S,16R,17E)-4,6-dihydroxy-5,12-bis(methoxymethyl)-15-[(1R)-2-methoxy-1-triethylsilyloxyethyl]-16,18-dimethyl-2,14-dioxatetracyclo[9.7.0.01,7.03,8]octadeca-9,17-dien-13-one with MolForge

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Related Compounds

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[(1S,2R,3R,4R,7S,8E,12R,13S,14S,16S,18R)-12,14-diacetyloxy-2,3-dihydroxy-4,13,18-trimethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadec-8-en-9-yl]methyl acetate
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(1S,3R,4R,5R,6R,7S,8R,11S,13S,16S,17R,18E)-4,6-dihydroxy-16-[(1R)-1-hydroxyethyl]-13-methoxy-5,17,19-trimethyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-14-one
CID 122608237
(12,14-Diacetyloxy-2,3-dihydroxy-4,13,18-trimethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadec-8-en-9-yl)methyl acetate
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(1S,3R,4R,5R,6R,7S,8R,11S,13S,16S,17R,18Z)-4,6-dihydroxy-16-[(1R)-1-hydroxyethyl]-13-methoxy-5,17,19-trimethyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-14-one
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CID 139585088
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18-O-acetyl-nodusmicin
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[(1S,2R,3S,4R,7S,8Z,12S,13S,14S,16S,18R)-14-acetyloxy-2,3-dihydroxy-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadec-8-en-12-yl] acetate
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(1R,3R,4R,5R,6R,7S,8R,11R,12R,15S,16R,17E)-4,6-dihydroxy-15-[(1S)-1-hydroxy-2-methoxyethyl]-5,12-bis(methoxymethyl)-16,18-dimethyl-2,14-dioxatetracyclo[9.7.0.01,7.03,8]octadeca-9,17-dien-13-one
CID 102401137

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,5R,6R,7S,8R,11R,12S,15S,16R,17E)-4,6-dihydroxy-5,12-bis(methoxymethyl)-15-[(1R)-2-methoxy-1-triethylsilyloxyethyl]-16,18-dimethyl-2,14-dioxatetracyclo[9.7.0.01,7.03,8]octadeca-9,17-dien-13-one?
The IUPAC name of (1S,3R,4R,5R,6R,7S,8R,11R,12S,15S,16R,17E)-4,6-dihydroxy-5,12-bis(methoxymethyl)-15-[(1R)-2-methoxy-1-triethylsilyloxyethyl]-16,18-dimethyl-2,14-dioxatetracyclo[9.7.0.01,7.03,8]octadeca-9,17-dien-13-one (CID 140745511) is (1S,3R,4R,5R,6R,7S,8R,11R,12S,15S,16R,17E)-4,6-dihydroxy-5,12-bis(methoxymethyl)-15-[(1R)-2-methoxy-1-triethylsilyloxyethyl]-16,18-dimethyl-2,14-dioxatetracyclo[9.7.0.01,7.03,8]octadeca-9,17-dien-13-one.
What is the SMILES notation for (1S,3R,4R,5R,6R,7S,8R,11R,12S,15S,16R,17E)-4,6-dihydroxy-5,12-bis(methoxymethyl)-15-[(1R)-2-methoxy-1-triethylsilyloxyethyl]-16,18-dimethyl-2,14-dioxatetracyclo[9.7.0.01,7.03,8]octadeca-9,17-dien-13-one?
The canonical SMILES for (1S,3R,4R,5R,6R,7S,8R,11R,12S,15S,16R,17E)-4,6-dihydroxy-5,12-bis(methoxymethyl)-15-[(1R)-2-methoxy-1-triethylsilyloxyethyl]-16,18-dimethyl-2,14-dioxatetracyclo[9.7.0.01,7.03,8]octadeca-9,17-dien-13-one is CC[Si](CC)(CC)O[C@H](COC)[C@H]1OC(=O)[C@H](COC)[C@H]2C=C[C@H]3[C@H]4O[C@]2(/C(C)=C/[C@H]1C)[C@@H]3[C@H](O)[C@@H](COC)[C@H]4O.
What is the InChIKey of (1S,3R,4R,5R,6R,7S,8R,11R,12S,15S,16R,17E)-4,6-dihydroxy-5,12-bis(methoxymethyl)-15-[(1R)-2-methoxy-1-triethylsilyloxyethyl]-16,18-dimethyl-2,14-dioxatetracyclo[9.7.0.01,7.03,8]octadeca-9,17-dien-13-one?
The InChIKey is CRLXUFILRXFADZ-SHTUWPBASA-N. The full InChI is InChI=1S/C31H52O9Si/c1-9-41(10-2,11-3)40-24(17-37-8)28-18(4)14-19(5)31-23(21(15-35-6)30(34)38-28)13-12-20-25(31)26(32)22(16-36-7)27(33)29(20)39-31/h12-14,18,20-29,32-33H,9-11,15-17H2,1-8H3/b19-14+/t18-,20-,21-,22-,23-,24-,25+,26-,27-,28+,29-,31+/m1/s1.
What are the key properties of (1S,3R,4R,5R,6R,7S,8R,11R,12S,15S,16R,17E)-4,6-dihydroxy-5,12-bis(methoxymethyl)-15-[(1R)-2-methoxy-1-triethylsilyloxyethyl]-16,18-dimethyl-2,14-dioxatetracyclo[9.7.0.01,7.03,8]octadeca-9,17-dien-13-one?
(1S,3R,4R,5R,6R,7S,8R,11R,12S,15S,16R,17E)-4,6-dihydroxy-5,12-bis(methoxymethyl)-15-[(1R)-2-methoxy-1-triethylsilyloxyethyl]-16,18-dimethyl-2,14-dioxatetracyclo[9.7.0.01,7.03,8]octadeca-9,17-dien-13-one has a molecular weight of 596.83 g/mol, XLogP of 3.35, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,5R,6R,7S,8R,11R,12S,15S,16R,17E)-4,6-dihydroxy-5,12-bis(methoxymethyl)-15-[(1R)-2-methoxy-1-triethylsilyloxyethyl]-16,18-dimethyl-2,14-dioxatetracyclo[9.7.0.01,7.03,8]octadeca-9,17-dien-13-one is sourced from PubChem (CID 140745511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).